UCSF

ZINC13671679

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 28 No

Popular Name: 3-[4-(2-pyridyl)piperazin-1-yl]propoxyBLAHdione 3-[4-(2-pyridyl)piperazin-1-yl]p…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 11.68 -97.02 2 7 2 68 384.48 6 ↓
Hi High (pH 8-9.5) 1.79 9.14 -15.33 0 7 0 66 382.464 6 ↓
Mid Mid (pH 6-8) 1.79 9.46 -36.91 1 7 1 67 383.472 6 ↓
Mid Mid (pH 6-8) 1.79 11.36 -45.51 1 7 1 67 383.472 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 30 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 30.3 0.38 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 30.3 0.38 Binding ≤ 10μM

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.